N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide

C18H25N5O4S — CID 167894608

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESC#CCCC1(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)N=N1
InChIInChI=1S/C18H25N5O4S/c1-4-5-8-18(21-22-18)9-10-19-17(24)15-6-11-23(12-7-15)28(25,26)16-13(2)20-27-14(16)3/h1,15H,5-12H2,2-3H3,(H,19,24)
InChIKeyUQLVPWHTLVLLAT-UHFFFAOYSA-N
MW407.50 g/mol
LogP1.77
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 167894608) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID167894608
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESC#CCCC1(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)N=N1
InChIInChI=1S/C18H25N5O4S/c1-4-5-8-18(21-22-18)9-10-19-17(24)15-6-11-23(12-7-15)28(25,26)16-13(2)20-27-14(16)3/h1,15H,5-12H2,2-3H3,(H,19,24)
InChIKeyUQLVPWHTLVLLAT-UHFFFAOYSA-N
XLogP1.77
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 27539426
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[2-(2-ethylpiperidin-1-yl)ethyl]piperidine-4-carboxamide
CID 3241123
N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 52720503
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405
N-[(3,5-difluorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 55596929
3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
CID 43056507
N-[2-(diethylamino)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 55451540
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 24658952
cis-(1R,3S)-3-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678996
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanol
CID 39373161
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-propylacetamide
CID 53118695
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methylpropanamide
CID 110823350

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide (CID 167894608) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide is C#CCCC1(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is UQLVPWHTLVLLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-4-5-8-18(21-22-18)9-10-19-17(24)15-6-11-23(12-7-15)28(25,26)16-13(2)20-27-14(16)3/h1,15H,5-12H2,2-3H3,(H,19,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 167894608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).